Chemistry | Pharmaceuticals Derivatization Design of Synthetically Accessible Space for Optimization: Synthesis vs Deep Generative Design. February 19, 2021
Chemistry | Material Science | Physics Classification of grazing-incidence small-angle X-ray scattering patterns by convolutional neural network. February 10, 2021
Biochemistry | Chemistry Learning Atomic Interactions through Solvation Free Energy Prediction Using Graph Neural Networks. February 6, 2021
Chemistry Permutationally Invariant Deep Learning Approach to Molecular Fingerprinting with Application to Compound Mixtures. February 4, 2021
Chemistry | Neuroscience SMILES to Smell: Decoding the Structure-Odor Relationship of Chemical Compounds Using the Deep Neural Network Approach. January 15, 2021
Chemistry | Pharmacology CReM: chemically reasonable mutations framework for structure generation. January 12, 2021
Bioinformatics | Chemistry kGCN: a graph-based deep learning framework for chemical structures. January 12, 2021
Chemistry | Computer Science | Pharmaceuticals Multiobjective de novo drug design with recurrent neural networks and nondominated sorting. January 12, 2021
Chemistry | Drug Development | Pharmaceutical Sciences Mol-CycleGAN: a generative model for molecular optimization. January 12, 2021
Chemistry | Machine Translation Neural machine translation of chemical nomenclature between English and Chinese. January 12, 2021
Bioinformatics | Chemistry | Pharmaceutical Sciences DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach. January 12, 2021
Chemistry | Computer Science | Pharmaceutical Sciences A self-attention based message passing neural network for predicting molecular lipophilicity and aqueous solubility. January 12, 2021